input word = C00032359

Metabolite InformationStructural formula
Name Timosaponin AIII
Formula C53H78O20
Mw 1034.50864493
CAS RN 107800-07-7
C_ID C00032359 ,
InChIKey XWHLRGYHAKFVSN-PKOJPWLNNA-N
InChICode InChI=1S/C53H78O20/c1-25-14-19-53(63-22-25)26(2)42-39(73-53)21-38-36-13-12-34-20-35(15-17-51(34,10)37(36)16-18-52(38,42)11)69-49-48(46(67-32(8)59)44(65-30(6)57)40(70-49)23-61-27(3)54)72-50-47(68-33(9)60)45(66-31(7)58)43(64-29(5)56)41(71-50)24-62-28(4)55/h25-26,34-50H,12-24H2,1-11H3/t25-,26-,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44-,45-,46-,47+,48+,49+,50-,51-,52-,53+/m0/s1
SMILES C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H]1[C@H](C2)O[C@]2([C@H]1C)OC[C@H](CC2)C)C)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAnemarrhenaceaeAnemarrhena asphodeloides Bunge Ref.
PlantaeRutaceaePhellodendron amurense Ref.
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